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MMsINC code: MMs01566457

Type: Ionized
Formula: C₁₄H₁₃ClN₃O₄S₂-

SMILES:

Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])c1ccccc1C

InChI:

InChI=1/C14H13ClN3O4S2/c1-8-4-2-3-5-9(8)14-17-11-6-10(15)12(23(16,19)20)7-13(11)24(21,22)18-14/h2-7,14,17-18H,1H3,(H-,16,19,20)/q-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.592218 kcal/mol

Physical Properties
Molecular Weight: 386.86 g/mol	logS: -4.276	SlogP: 2.11812	Reactive groups: 0

Topological Properties
Globularity: 0.113491	Sterimol/B1: 2.93564	Sterimol/B2: 3.76569	Sterimol/B3: 4.5537
Sterimol/B4: 6.40964	Sterimol/L: 15.2069

Surface and Volume Properties
Accessible surface: 545.663	Positive charged surface: 214.352	Negative charged surface: 331.311	Volume: 303.375
Hydrophobic surface: 345.414	Hydrophilic surface: 200.249

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01566456
ENAMINE-ZINC04933168